N-[3-[1-[3-[[benzenesulfonyl(methyl)amino]methyl]-4-hydroxy-3-phenylbutyl]piperidin-4-yl]prop-2-enyl]-N-[(4-nitrophenyl)methyl]carbamate

C34H41N4O7S- — CID 57368565

About N-[3-[1-[3-[[benzenesulfonyl(methyl)amino]methyl]-4-hydroxy-3-phenylbutyl]piperidin-4-yl]prop-2-enyl]-N-[(4-nitrophenyl)methyl]carbamate

N-[3-[1-[3-[[benzenesulfonyl(methyl)amino]methyl]-4-hydroxy-3-phenylbutyl]piperidin-4-yl]prop-2-enyl]-N-[(4-nitrophenyl)methyl]carbamate (PubChem CID 57368565) has the molecular formula C34H41N4O7S- and a molecular weight of 649.79 g/mol. Its IUPAC name is N-[3-[1-[3-[[benzenesulfonyl(methyl)amino]methyl]-4-hydroxy-3-phenylbutyl]piperidin-4-yl]prop-2-enyl]-N-[(4-nitrophenyl)methyl]carbamate.

Molecular Properties

• Compound Name: N-[3-[1-[3-[[benzenesulfonyl(methyl)amino]methyl]-4-hydroxy-3-phenylbutyl]piperidin-4-yl]prop-2-enyl]-N-[(4-nitrophenyl)methyl]carbamate
• PubChem CID: 57368565
• Molecular Formula: C34H41N4O7S-
• Molecular Weight: 649.79 g/mol
• Exact Mass: 649.27
• IUPAC Name: N-[3-[1-[3-[[benzenesulfonyl(methyl)amino]methyl]-4-hydroxy-3-phenylbutyl]piperidin-4-yl]prop-2-enyl]-N-[(4-nitrophenyl)methyl]carbamate
• SMILES: CN(CC(CO)(CCN1CCC(C=CCN(Cc2ccc([N+](=O)[O-])cc2)C(=O)[O-])CC1)c1ccccc1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C34H42N4O7S/c1-35(46(44,45)32-12-6-3-7-13-32)26-34(27-39,30-10-4-2-5-11-30)20-24-36-22-18-28(19-23-36)9-8-21-37(33(40)41)25-29-14-16-31(17-15-29)38(42)43/h2-17,28,39H,18-27H2,1H3,(H,40,41)/p-1
• InChIKey: ZYNFCBXWCWSOEE-UHFFFAOYSA-M
• XLogP: 3.65
• TPSA: 147.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.79
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[3-[[benzenesulfonyl(methyl)amino]methyl]-4-hydroxy-3-phenylbutyl]piperidin-4-yl]prop-2-enyl]-N-[(4-nitrophenyl)methyl]carbamate?

The IUPAC name of N-[3-[1-[3-[[benzenesulfonyl(methyl)amino]methyl]-4-hydroxy-3-phenylbutyl]piperidin-4-yl]prop-2-enyl]-N-[(4-nitrophenyl)methyl]carbamate (CID 57368565) is N-[3-[1-[3-[[benzenesulfonyl(methyl)amino]methyl]-4-hydroxy-3-phenylbutyl]piperidin-4-yl]prop-2-enyl]-N-[(4-nitrophenyl)methyl]carbamate.

What is the SMILES notation for N-[3-[1-[3-[[benzenesulfonyl(methyl)amino]methyl]-4-hydroxy-3-phenylbutyl]piperidin-4-yl]prop-2-enyl]-N-[(4-nitrophenyl)methyl]carbamate?

The canonical SMILES for N-[3-[1-[3-[[benzenesulfonyl(methyl)amino]methyl]-4-hydroxy-3-phenylbutyl]piperidin-4-yl]prop-2-enyl]-N-[(4-nitrophenyl)methyl]carbamate is CN(CC(CO)(CCN1CCC(C=CCN(Cc2ccc([N+](=O)[O-])cc2)C(=O)[O-])CC1)c1ccccc1)S(=O)(=O)c1ccccc1.

What is the InChIKey of N-[3-[1-[3-[[benzenesulfonyl(methyl)amino]methyl]-4-hydroxy-3-phenylbutyl]piperidin-4-yl]prop-2-enyl]-N-[(4-nitrophenyl)methyl]carbamate?

The InChIKey is ZYNFCBXWCWSOEE-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H42N4O7S/c1-35(46(44,45)32-12-6-3-7-13-32)26-34(27-39,30-10-4-2-5-11-30)20-24-36-22-18-28(19-23-36)9-8-21-37(33(40)41)25-29-14-16-31(17-15-29)38(42)43/h2-17,28,39H,18-27H2,1H3,(H,40,41)/p-1.

What are the key properties of N-[3-[1-[3-[[benzenesulfonyl(methyl)amino]methyl]-4-hydroxy-3-phenylbutyl]piperidin-4-yl]prop-2-enyl]-N-[(4-nitrophenyl)methyl]carbamate?

N-[3-[1-[3-[[benzenesulfonyl(methyl)amino]methyl]-4-hydroxy-3-phenylbutyl]piperidin-4-yl]prop-2-enyl]-N-[(4-nitrophenyl)methyl]carbamate has a molecular weight of 649.79 g/mol, XLogP of 3.65, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[3-[[benzenesulfonyl(methyl)amino]methyl]-4-hydroxy-3-phenylbutyl]piperidin-4-yl]prop-2-enyl]-N-[(4-nitrophenyl)methyl]carbamate is sourced from PubChem (CID 57368565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).